6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine

C19H24N6O2 — CID 3402502

IUPAC6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCN(C)c1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O2/c1-3-9-22(2)18-17(25(26)27)19(21-15-20-18)24-12-10-23(11-13-24)14-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3
InChIKeyKTVFTCZFRRAWPB-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.33
Rot. Bonds7

About 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine

6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine (PubChem CID 3402502) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
PubChem CID3402502
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCN(C)c1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N6O2/c1-3-9-22(2)18-17(25(26)27)19(21-15-20-18)24-12-10-23(11-13-24)14-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3
InChIKeyKTVFTCZFRRAWPB-UHFFFAOYSA-N
XLogP2.33
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
CID 23478091
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817338
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 23491289

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine (CID 3402502) is 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine is C=CCN(C)c1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The InChIKey is KTVFTCZFRRAWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-3-9-22(2)18-17(25(26)27)19(21-15-20-18)24-12-10-23(11-13-24)14-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3.
What are the key properties of 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine?
6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine has a molecular weight of 368.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine is sourced from PubChem (CID 3402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).